4-acetyl-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 671553
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: n1(nnnc1)c1ccc(NC(=O)N2CCN(C(=O)C)CCC2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C15H19N7O2/c1-12(23)20-7-2-8-21(10-9-20)15(24)17-13-3-5-14(6-4-13)22-11-16-18-19-22/h3-6,11H,2,7-10H2,1H3,(H,17,24)
• InChIKey: RJWOTGGKYUKJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-[4-(1H-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.377723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5038394
• LogD (pH = 7.4): -0.50383925
• Log P: -0.50383925
• Molar Refractivity: 91.5127 cm^3
• Polarizability: 33.25222 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.45
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2